(2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

C14H23N3OS — CID 8735085

IUPAC(2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NC(C)(C)C)nc(C)c1C
InChIInChI=1S/C14H23N3OS/c1-8-9(2)15-13(16-10(8)3)19-11(4)12(18)17-14(5,6)7/h11H,1-7H3,(H,17,18)/t11-/m0/s1
InChIKeyPNMKKHIINPCHES-NSHDSACASA-N
MW281.43 g/mol
LogP2.80
Rot. Bonds3

About (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

(2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 8735085) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID8735085
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name(2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NC(C)(C)C)nc(C)c1C
InChIInChI=1S/C14H23N3OS/c1-8-9(2)15-13(16-10(8)3)19-11(4)12(18)17-14(5,6)7/h11H,1-7H3,(H,17,18)/t11-/m0/s1
InChIKeyPNMKKHIINPCHES-NSHDSACASA-N
XLogP2.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (CID 8735085) is (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)NC(C)(C)C)nc(C)c1C.
What is the InChIKey of (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is PNMKKHIINPCHES-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3OS/c1-8-9(2)15-13(16-10(8)3)19-11(4)12(18)17-14(5,6)7/h11H,1-7H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
(2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 281.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8735085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).